N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase编号: 501937
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(n(ccn1)C)CCNC(=O)C1Cc2c(OCC1)cccc2
• Canonical SMILES: O=C(C1CCOc2c(C1)cccc2)NCCc1nccn1C
• InChI: InChI=1S/C17H21N3O2/c1-20-10-9-18-16(20)6-8-19-17(21)14-7-11-22-15-5-3-2-4-13(15)12-14/h2-5,9-10,14H,6-8,11-12H2,1H3,(H,19,21)
• InChIKey: RNEHEGRXCCRKBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC传统名: N-[2-(1-methylimidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• 别名: N-[2-(1-methyl-1H-imidazol-2-yl)ethyl]-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.470089
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8036436
• LogD (pH = 7.4): 1.4876102
• Log P: 1.5239367
• 摩尔折射率: 84.4821 cm^3
• 极化性: 32.54248 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.28
• LOG S: -2.48
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4